Materials Data on Ca2Cu2O5 by Materials Project

doi:10.17188/1301490

Title: Materials Data on Ca2Cu2O5 by Materials Project

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Abstract

Ca2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-772813

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ca2Cu2O5; Ca-Cu-O

OSTI Identifier:: 1301490

DOI:: https://doi.org/10.17188/1301490

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                    The Materials Project. Materials Data on Ca2Cu2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301490.

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                    The Materials Project. Materials Data on Ca2Cu2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301490

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                    The Materials Project. 2020.  
"Materials Data on Ca2Cu2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301490.  https://www.osti.gov/servlets/purl/1301490. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1301490,

  title        = {Materials Data on Ca2Cu2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa3Cu tetrahedra, corners with four OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and edges with two OCa2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid.},

  doi          = {10.17188/1301490},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301490

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